6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine

C33H33FN6O2 — CID 90944550

IUPAC6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OCCN(C)C)C(Nc1ccc3[nH]ncc3c1)=NC(c1ccc(-c3ccccc3)c(F)c1)N2C
InChIInChI=1S/C33H33FN6O2/c1-39(2)14-15-42-31-18-26-29(19-30(31)41-4)40(3)33(22-10-12-25(27(34)17-22)21-8-6-5-7-9-21)37-32(26)36-24-11-13-28-23(16-24)20-35-38-28/h5-13,16-20,33H,14-15H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyPSHBBEJJMUQWCA-UHFFFAOYSA-N
MW564.67 g/mol
LogP6.33
Rot. Bonds8

About 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine

6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine (PubChem CID 90944550) has the molecular formula C33H33FN6O2 and a molecular weight of 564.67 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine
PubChem CID90944550
Molecular FormulaC33H33FN6O2
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC Name6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OCCN(C)C)C(Nc1ccc3[nH]ncc3c1)=NC(c1ccc(-c3ccccc3)c(F)c1)N2C
InChIInChI=1S/C33H33FN6O2/c1-39(2)14-15-42-31-18-26-29(19-30(31)41-4)40(3)33(22-10-12-25(27(34)17-22)21-8-6-5-7-9-21)37-32(26)36-24-11-13-28-23(16-24)20-35-38-28/h5-13,16-20,33H,14-15H2,1-4H3,(H,35,38)(H,36,37)
InChIKeyPSHBBEJJMUQWCA-UHFFFAOYSA-N
XLogP6.33
TPSA78.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine?
The IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine (CID 90944550) is 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine?
The canonical SMILES for 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine is COc1cc2c(cc1OCCN(C)C)C(Nc1ccc3[nH]ncc3c1)=NC(c1ccc(-c3ccccc3)c(F)c1)N2C.
What is the InChIKey of 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine?
The InChIKey is PSHBBEJJMUQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2/c1-39(2)14-15-42-31-18-26-29(19-30(31)41-4)40(3)33(22-10-12-25(27(34)17-22)21-8-6-5-7-9-21)37-32(26)36-24-11-13-28-23(16-24)20-35-38-28/h5-13,16-20,33H,14-15H2,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine?
6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine has a molecular weight of 564.67 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-1-methyl-2H-quinazolin-4-amine is sourced from PubChem (CID 90944550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).